1-(a-Ribofuranosyl)-lumichrome
| Internal ID | 807e16ef-3712-4e97-82b2-ac467187f9ce |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Alloxazines and isoalloxazines > Flavins |
| IUPAC Name | 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dimethylbenzo[g]pteridine-2,4-dione |
| SMILES (Canonical) | CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3C4C(C(C(O4)CO)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O |
| InChI | InChI=1S/C17H18N4O6/c1-6-3-8-9(4-7(6)2)19-14-11(18-8)15(25)20-17(26)21(14)16-13(24)12(23)10(5-22)27-16/h3-4,10,12-13,16,22-24H,5H2,1-2H3,(H,20,25,26)/t10-,12-,13-,16+/m1/s1 |
| InChI Key | GABBHVWWVWVMCN-VSBTWAGUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H18N4O6 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.12263431 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -1.14 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEBI:189260 |
| 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dimethylbenzo[g]pteridine-2,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6859 | 68.59% |
| Caco-2 | - | 0.8875 | 88.75% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Nucleus | 0.4024 | 40.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | - | 0.6866 | 68.66% |
| P-glycoprotein inhibitior | - | 0.8252 | 82.52% |
| P-glycoprotein substrate | - | 0.8806 | 88.06% |
| CYP3A4 substrate | + | 0.5104 | 51.04% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.9316 | 93.16% |
| CYP2C9 inhibition | - | 0.9503 | 95.03% |
| CYP2C19 inhibition | - | 0.9155 | 91.55% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.6410 | 64.10% |
| CYP2C8 inhibition | - | 0.8647 | 86.47% |
| CYP inhibitory promiscuity | - | 0.9658 | 96.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6186 | 61.86% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9560 | 95.60% |
| Skin irritation | - | 0.8003 | 80.03% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.5998 | 59.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7098 | 70.98% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5897 | 58.97% |
| skin sensitisation | - | 0.8960 | 89.60% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6674 | 66.74% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.6683 | 66.83% |
| Androgen receptor binding | + | 0.5942 | 59.42% |
| Thyroid receptor binding | - | 0.6043 | 60.43% |
| Glucocorticoid receptor binding | + | 0.6772 | 67.72% |
| Aromatase binding | + | 0.6800 | 68.00% |
| PPAR gamma | + | 0.6512 | 65.12% |
| Honey bee toxicity | - | 0.9344 | 93.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.5351 | 53.51% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.35% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 96.43% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.11% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.00% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.68% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.56% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.84% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.81% | 91.11% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.18% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11773210 |
| LOTUS | LTS0039857 |
| wikiData | Q77280979 |